3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
1.4724 1.2704 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7466 -1.4355 0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2058 1.2570 0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1337 2.3727 -0.5103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -0.0020 -1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4216 1.2489 2.1764 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7152 0.9050 -1.3106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -1.4710 0.4554 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1789 -0.1499 1.3291 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6175 -2.0981 0.3210 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1133 0.8973 0.8220 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3909 -0.9783 -0.0952 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3026 0.2854 0.7721 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1264 -2.5504 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 0.4354 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 -3.2331 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0312 -0.4165 2.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 -3.7004 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0990 -2.7693 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 -4.3107 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 2.2046 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0202 0.3442 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 -3.3105 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 0.8767 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -0.8577 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2154 1.6435 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7405 2.2801 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4632 0.2123 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -1.4139 -0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0735 2.6443 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5767 1.1623 -0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0640 -0.9599 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 -2.3917 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4306 2.7281 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 3.5017 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3402 -1.4838 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4707 -2.9156 0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2362 3.6696 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3272 4.4432 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5436 -2.4615 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 4.5271 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2538 -1.1943 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 -0.7072 -1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6040 0.0262 1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1395 -2.1426 0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -2.9627 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3310 -0.1286 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 1.4608 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 0.4636 3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0104 -0.6499 3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6737 -1.2358 3.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -4.4751 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5178 -3.3312 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -2.0529 2.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 -3.3517 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7262 -3.4595 1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -4.8509 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -5.0653 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 2.6987 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 2.0389 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4178 2.9429 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 0.9257 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 -0.6721 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3019 0.5393 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 -2.5745 -2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2644 -4.1351 -2.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1866 2.9895 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6102 2.5292 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 -0.8181 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9265 -0.1979 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3896 -2.7746 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 2.0642 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 3.4671 -0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1757 -1.1300 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6297 -3.6769 1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2932 3.7341 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 5.1128 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5373 -2.8693 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 5.2602 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 64 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 26 1 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 25 2 0 0 0 0
6 26 2 0 0 0 0
7 31 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 22 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
33 37 2 0 0 0 0
33 71 1 0 0 0 0
34 38 1 0 0 0 0
34 72 1 0 0 0 0
35 39 2 0 0 0 0
35 73 1 0 0 0 0
36 40 2 0 0 0 0
36 74 1 0 0 0 0
37 40 1 0 0 0 0
37 75 1 0 0 0 0
38 41 2 0 0 0 0
38 76 1 0 0 0 0
39 41 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4R,4aS,8aR)-2-benzoyloxy-3-hydroxy-3,4,8a-trimethyl-8-methylidene-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] benzoate
4.2 InChl
InChI=1S/C34H38O7/c1-22-12-11-17-26-32(2,19-18-23-20-27(35)39-21-23)34(4,38)29(41-31(37)25-15-9-6-10-16-25)28(33(22,26)3)40-30(36)24-13-7-5-8-14-24/h5-10,13-16,20,26,28-29,38H,1,11-12,17-19,21H2,2-4H3/t26-,28+,29+,32-,33+,34+/m1/s1
4.3 InChlKey
CWOKDPJWTGLVOB-SYBWOBSOSA-N
4.4 Canonical SMILES
C[C@]1([C@H]2CCCC(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4)C)CCC5=CC(=O)OC5
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
